#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011779.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011779
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  165
_journal_page_last  166
_publ_section_title
;
Sarcosinium tartrate
;
loop_
_publ_author_name
  'Krishnakumar, R. V.'
  'Subha Nandhini, M.'
  'Natarajan, S.'
_chemical_name_common  'sarcosinium tartrate'
_chemical_formula_moiety  'C3 H8 NO2 1+, C4 H5 O6 1-'
_chemical_formula_sum  'C7 H13 N O8'
_chemical_formula_iupac  'C3 H8 NO2 1+, C4 H5 O6 1-'
_chemical_formula_weight  239.18
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  5.0038(15)
_cell_length_b  6.442(2)
_cell_length_c  8.3179(11)
_cell_angle_alpha  78.60(2)
_cell_angle_beta  80.62(2)
_cell_angle_gamma  79.80(2)
_cell_volume  256.40(11)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.549
_exptl_crystal_density_meas  1.54
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O3  -.0485(3)  .4666(2)  .07007(19)  .0354(4) Uani d . 1 . . O
  H3  -.1735  .5612  .0933  .053 Uiso calc R 1 . . H
  O4  .0500(3)  .4743(2)  .32013(18)  .0320(4) Uani d . 1 . . O
  O5  .4989(3)  .1832(2)  .28080(17)  .0295(3) Uani d . 1 . . O
  H5  .6556  .1309  .2491  .044 Uiso calc R 1 . . H
  O6  .0631(3)  -.0296(2)  .2265(2)  .0328(4) Uani d . 1 . . O
  H6  .0848  -.1601  .2336  .049 Uiso calc R 1 . . H
  O7  .5211(3)  -.2879(2)  .1359(2)  .0366(4) Uani d . 1 . . O
  O8  .6747(3)  -.0335(3)  -.0633(2)  .0422(4) Uani d . 1 . . O
  C4  .1002(4)  .4092(3)  .1885(2)  .0230(4) Uani d . 1 . . C
  C5  .3492(4)  .2473(3)  .1451(2)  .0230(4) Uani d . 1 . . C
  H5A  .4660  .3158  .0505  .028 Uiso calc R 1 . . H
  C6  .2535(4)  .0579(3)  .0958(2)  .0240(4) Uani d . 1 . . C
  H6A  .1600  .1115  -.0024  .029 Uiso calc R 1 . . H
  C7  .5052(4)  -.1019(3)  .0502(2)  .0249(4) Uani d . 1 . . C
  O1  .1266(4)  .8718(3)  .7568(3)  .0524(5) Uani d . 1 . . O
  H1  -.0206  .8733  .8170  .079 Uiso calc R 1 . . H
  O2  -.0014(4)  .5979(3)  .6783(2)  .0520(5) Uani d . 1 . . O
  N1  .5001(4)  .4999(3)  .5004(2)  .0308(4) Uani d . 1 . . N
  H1A  .3609  .4829  .4503  .037 Uiso calc R 1 . . H
  H1B  .6488  .5070  .4236  .037 Uiso calc R 1 . . H
  C1  .1595(4)  .7180(4)  .6725(3)  .0327(5) Uani d . 1 . . C
  C2  .4290(4)  .7057(3)  .5633(3)  .0318(5) Uani d . 1 . . C
  H2A  .4208  .8235  .4705  .038 Uiso calc R 1 . . H
  H2B  .5711  .7202  .6251  .038 Uiso calc R 1 . . H
  C3  .5565(6)  .3089(4)  .6298(3)  .0431(6) Uani d . 1 . . C
  H3A  .6885  .3327  .6935  .065 Uiso calc R 1 . . H
  H3B  .6276  .1859  .5784  .065 Uiso calc R 1 . . H
  H3C  .3899  .2845  .7014  .065 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O3  .0346(8)  .0313(8)  .0364(8)  .0139(6)  -.0082(6)  -.0106(6)
  O4  .0238(8)  .0367(8)  .0361(8)  .0012(6)  .0021(6)  -.0178(6)
  O5  .0193(7)  .0346(8)  .0346(7)  .0026(6)  -.0049(6)  -.0111(6)
  O6  .0242(7)  .0231(7)  .0478(9)  -.0023(6)  .0054(6)  -.0077(6)
  O7  .0279(8)  .0227(7)  .0523(9)  .0051(6)  .0014(7)  -.0033(6)
  O8  .0397(9)  .0346(8)  .0410(9)  .0064(7)  .0124(7)  -.0049(7)
  C4  .0225(9)  .0171(8)  .0280(9)  -.0026(7)  .0017(7)  -.0050(7)
  C5  .0206(9)  .0194(9)  .0274(9)  .0002(7)  -.0004(7)  -.0057(7)
  C6  .0234(9)  .0196(9)  .0286(9)  .0006(7)  -.0025(7)  -.0073(7)
  C7  .0228(10)  .0216(9)  .0301(10)  .0027(7)  -.0039(7)  -.0085(8)
  O1  .0378(10)  .0583(11)  .0659(13)  -.0108(8)  .0153(9)  -.0371(10)
  O2  .0260(8)  .0789(14)  .0622(12)  -.0182(8)  .0054(7)  -.0388(11)
  N1  .0255(9)  .0354(9)  .0295(8)  -.0012(7)  .0010(7)  -.0076(8)
  C1  .0220(10)  .0463(12)  .0310(11)  -.0009(9)  -.0042(8)  -.0127(9)
  C2  .0272(11)  .0325(11)  .0346(10)  -.0024(9)  .0003(9)  -.0091(9)
  C3  .0491(15)  .0362(12)  .0419(13)  -.0048(10)  -.0103(11)  .0003(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O3 C4 . 1.288(3) ?
  O3 H3 .  .82 ?
  O4 C4 . 1.222(3) ?
  O5 C5 . 1.410(2) ?
  O5 H5 .  .82 ?
  O6 C6 . 1.421(2) ?
  O6 H6 .  .82 ?
  O7 C7 . 1.264(3) ?
  O8 C7 . 1.230(3) ?
  C4 C5 . 1.521(2) ?
  C5 C6 . 1.535(3) ?
  C5 H5A .  .98 ?
  C6 C7 . 1.526(3) ?
  C6 H6A .  .98 ?
  O1 C1 . 1.297(3) ?
  O1 H1 .  .82 ?
  O2 C1 . 1.201(3) ?
  N1 C3 . 1.485(3) ?
  N1 C2 . 1.485(3) ?
  N1 H1A .  .90 ?
  N1 H1B .  .90 ?
  C1 C2 . 1.497(3) ?
  C2 H2A .  .97 ?
  C2 H2B .  .97 ?
  C3 H3A .  .96 ?
  C3 H3B .  .96 ?
  C3 H3C .  .96 ?
_cod_database_code 2011779